REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2crg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMEE WSASEACLFE EALEKYGKDF NDIRQDFLPW KSLTSIIEYY DATA SEQUENCE YMWKTTDRYV QQKRSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.932 3.960 -0.047 0.000 0.000 1 G C 0.000 174.877 174.900 -0.038 0.000 0.000 1 G CA 0.000 45.077 45.100 -0.038 0.000 0.000 2 S N 0.566 116.246 115.700 -0.034 0.000 2.651 2 S HA 0.825 5.275 4.470 -0.033 0.000 0.279 2 S C -0.706 173.877 174.600 -0.029 0.000 1.148 2 S CA -0.788 57.394 58.200 -0.029 0.000 0.837 2 S CB 1.271 64.459 63.200 -0.019 0.000 1.138 2 S HN 0.662 8.953 8.310 -0.032 0.000 0.478 3 S N 1.338 117.024 115.700 -0.024 0.000 2.595 3 S HA 0.360 4.819 4.470 -0.019 0.000 0.281 3 S C -1.963 172.633 174.600 -0.006 0.000 1.117 3 S CA 0.371 58.559 58.200 -0.019 0.000 0.873 3 S CB 1.955 65.138 63.200 -0.029 0.000 1.108 3 S HN 0.369 8.667 8.310 -0.020 0.000 0.477 4 G N 1.884 110.684 108.800 0.001 0.000 2.659 4 G HA2 -0.012 3.954 3.960 0.010 0.000 0.291 4 G HA3 -0.012 3.953 3.960 0.007 0.000 0.291 4 G C -0.848 174.062 174.900 0.017 0.000 1.379 4 G CA 0.261 45.366 45.100 0.009 0.000 1.254 4 G HN -0.139 8.152 8.290 0.000 0.000 0.590 5 S N 1.463 117.177 115.700 0.023 0.000 2.752 5 S HA -0.125 4.368 4.470 0.039 0.000 0.329 5 S C -0.392 174.225 174.600 0.029 0.000 1.204 5 S CA 1.049 59.268 58.200 0.032 0.000 1.252 5 S CB -0.676 62.544 63.200 0.034 0.000 1.053 5 S HN 0.013 8.336 8.310 0.021 0.000 0.533 6 S N 4.175 119.894 115.700 0.032 0.000 2.547 6 S HA 0.086 4.572 4.470 0.026 0.000 0.270 6 S C -0.212 174.408 174.600 0.033 0.000 1.150 6 S CA 0.018 58.234 58.200 0.028 0.000 0.850 6 S CB 1.137 64.349 63.200 0.020 0.000 1.118 6 S HN -0.057 8.275 8.310 0.037 0.000 0.461 7 G N 4.712 113.529 108.800 0.029 0.000 2.574 7 G HA2 -0.303 3.672 3.960 0.025 0.000 0.301 7 G HA3 -0.303 3.676 3.960 0.032 0.000 0.301 7 G C -1.129 173.795 174.900 0.040 0.000 1.166 7 G CA 0.543 45.662 45.100 0.031 0.000 0.971 7 G HN 0.103 8.408 8.290 0.024 0.000 0.542 8 M N 2.258 121.888 119.600 0.051 0.000 2.327 8 M HA 0.224 4.742 4.480 0.062 0.000 0.298 8 M C -0.544 175.815 176.300 0.098 0.000 1.065 8 M CA -1.159 54.181 55.300 0.066 0.000 0.916 8 M CB 1.832 34.466 32.600 0.056 0.000 1.630 8 M HN -0.027 8.294 8.290 0.051 0.000 0.442 9 E N 4.705 124.982 120.200 0.128 0.000 2.653 9 E HA -0.200 4.260 4.350 0.184 0.000 0.264 9 E C -0.580 176.167 176.600 0.245 0.000 0.949 9 E CA 1.150 57.673 56.400 0.205 0.000 0.953 9 E CB 0.566 30.427 29.700 0.268 0.000 0.925 9 E HN 0.227 8.654 8.360 0.112 0.000 0.475 10 E N 6.354 126.720 120.200 0.277 0.000 2.316 10 E HA 0.161 4.682 4.350 0.284 0.000 0.254 10 E C -0.995 175.797 176.600 0.319 0.000 0.902 10 E CA -0.671 55.889 56.400 0.266 0.000 0.801 10 E CB 1.086 30.873 29.700 0.145 0.000 1.270 10 E HN 0.210 8.715 8.360 0.242 0.000 0.414 11 W N 3.336 124.668 121.300 0.053 0.000 2.260 11 W HA 0.102 4.755 4.660 -0.012 0.000 0.366 11 W C -0.382 176.144 176.519 0.012 0.000 1.315 11 W CA -0.601 56.737 57.345 -0.011 0.000 1.458 11 W CB 0.492 29.851 29.460 -0.168 0.000 1.255 11 W HN 0.013 8.534 8.180 0.569 0.000 0.671 12 S N -0.327 115.494 115.700 0.203 0.000 2.532 12 S HA 0.291 4.841 4.470 0.134 0.000 0.301 12 S C 0.379 175.076 174.600 0.162 0.000 1.083 12 S CA -1.576 56.703 58.200 0.133 0.000 1.025 12 S CB 1.966 65.194 63.200 0.046 0.000 1.056 12 S HN -0.023 8.388 8.310 0.168 0.000 0.494 13 A N 6.565 129.470 122.820 0.141 0.000 1.909 13 A HA -0.449 3.977 4.320 0.178 0.000 0.221 13 A C 1.833 179.504 177.584 0.145 0.000 1.223 13 A CA 3.456 55.581 52.037 0.147 0.000 0.658 13 A CB -0.958 18.110 19.000 0.113 0.000 0.831 13 A HN 0.862 9.085 8.150 0.121 0.000 0.462 14 S N -1.544 114.224 115.700 0.114 0.000 2.359 14 S HA -0.449 4.085 4.470 0.107 0.000 0.224 14 S C 2.030 176.721 174.600 0.151 0.000 1.035 14 S CA 4.386 62.653 58.200 0.111 0.000 1.018 14 S CB -0.791 62.456 63.200 0.078 0.000 0.876 14 S HN 0.157 8.527 8.310 0.093 -0.004 0.448 15 E N 1.270 121.567 120.200 0.160 0.000 2.058 15 E HA -0.337 4.137 4.350 0.207 0.000 0.194 15 E C 1.997 178.792 176.600 0.325 0.000 0.997 15 E CA 2.890 59.416 56.400 0.210 0.000 0.801 15 E CB -0.235 29.515 29.700 0.084 0.000 0.746 15 E HN -0.790 7.571 8.360 0.127 0.075 0.450 16 A N -0.342 122.639 122.820 0.269 0.000 1.859 16 A HA -0.300 3.962 4.320 -0.096 0.000 0.217 16 A C 2.216 179.936 177.584 0.228 0.000 1.198 16 A CA 3.378 55.512 52.037 0.161 0.000 0.629 16 A CB -0.944 18.195 19.000 0.232 0.000 0.830 16 A HN 0.470 8.768 8.150 0.247 0.000 0.446 17 C N -1.688 117.736 119.300 0.206 0.000 2.401 17 C HA -0.344 4.210 4.460 0.158 0.000 0.276 17 C C 2.405 177.496 174.990 0.168 0.000 1.233 17 C CA 5.444 64.563 59.018 0.167 0.000 1.753 17 C CB -1.070 26.753 27.740 0.139 0.000 2.029 17 C HN -0.355 7.994 8.230 0.198 0.000 0.478 18 L N -0.796 120.553 121.223 0.210 0.000 2.013 18 L HA -0.513 4.101 4.340 0.200 -0.154 0.212 18 L C 2.111 179.185 176.870 0.341 0.000 1.073 18 L CA 3.311 58.305 54.840 0.256 0.000 0.753 18 L CB -0.230 41.984 42.059 0.259 0.000 0.890 18 L HN -0.241 8.109 8.230 0.208 0.004 0.432 19 F N -0.697 119.356 119.950 0.172 0.000 2.026 19 F HA -0.541 4.065 4.527 0.132 0.000 0.296 19 F C 1.513 177.291 175.800 -0.037 0.000 1.133 19 F CA 3.313 61.366 58.000 0.089 0.000 1.188 19 F CB -0.113 38.907 39.000 0.034 0.000 0.968 19 F HN -0.463 8.106 8.300 0.448 0.000 0.476 20 E N -1.876 118.176 120.200 -0.247 0.000 2.055 20 E HA -0.607 3.214 4.350 -0.881 0.000 0.209 20 E C 2.316 178.727 176.600 -0.314 0.000 1.036 20 E CA 3.418 59.520 56.400 -0.496 0.000 0.849 20 E CB -0.357 29.160 29.700 -0.304 0.000 0.767 20 E HN -0.538 7.856 8.360 0.057 0.000 0.461 21 E N -2.965 117.184 120.200 -0.085 0.000 2.209 21 E HA -0.323 4.012 4.350 -0.025 0.000 0.196 21 E C 2.130 178.744 176.600 0.023 0.000 0.993 21 E CA 2.534 58.939 56.400 0.008 0.000 0.819 21 E CB -0.585 29.173 29.700 0.097 0.000 0.745 21 E HN -0.155 8.196 8.360 -0.015 0.000 0.477 22 A N -0.416 122.393 122.820 -0.018 0.000 1.930 22 A HA -0.202 3.831 4.320 -0.478 0.000 0.217 22 A C 2.153 179.499 177.584 -0.396 0.000 1.175 22 A CA 2.602 54.424 52.037 -0.358 0.000 0.627 22 A CB -0.702 18.007 19.000 -0.486 0.000 0.815 22 A HN 0.042 8.023 8.150 -0.016 0.160 0.443 23 L N -0.487 120.478 121.223 -0.430 0.000 2.023 23 L HA -0.246 4.117 4.340 -0.307 -0.208 0.205 23 L C 2.063 178.818 176.870 -0.192 0.000 1.073 23 L CA 2.930 57.562 54.840 -0.346 0.000 0.745 23 L CB -0.008 41.788 42.059 -0.438 0.000 0.900 23 L HN -0.266 7.528 8.230 -0.530 0.119 0.435 24 E N -2.016 118.088 120.200 -0.159 0.000 2.160 24 E HA -0.360 3.952 4.350 -0.063 0.000 0.195 24 E C 1.618 178.170 176.600 -0.080 0.000 0.991 24 E CA 2.668 59.018 56.400 -0.084 0.000 0.810 24 E CB -0.434 29.236 29.700 -0.050 0.000 0.742 24 E HN -0.548 7.694 8.360 -0.197 0.000 0.466 25 K N -1.958 118.379 120.400 -0.106 0.000 2.020 25 K HA -0.138 4.119 4.320 -0.106 0.000 0.206 25 K C 1.741 178.231 176.600 -0.183 0.000 1.038 25 K CA 2.196 58.398 56.287 -0.141 0.000 0.947 25 K CB 0.771 33.199 32.500 -0.121 0.000 0.744 25 K HN -0.538 7.621 8.250 -0.118 0.020 0.442 26 Y N -2.778 117.405 120.300 -0.195 0.000 2.159 26 Y HA -0.176 4.285 4.550 -0.150 0.000 0.285 26 Y C 0.761 176.538 175.900 -0.205 0.000 1.106 26 Y CA 1.451 59.418 58.100 -0.221 0.000 1.095 26 Y CB 1.322 39.566 38.460 -0.360 0.000 1.015 26 Y HN -0.083 7.948 8.280 -0.238 0.106 0.491 27 G N -4.083 104.679 108.800 -0.064 0.000 2.295 27 G HA2 -0.196 3.834 3.960 -0.129 0.000 0.195 27 G HA3 -0.196 3.703 3.960 -0.101 0.000 0.195 27 G C -0.315 174.461 174.900 -0.206 0.000 1.269 27 G CA -0.562 44.462 45.100 -0.126 0.000 1.170 27 G HN -0.643 7.586 8.290 -0.102 0.000 0.511 28 K N 3.802 124.053 120.400 -0.249 0.000 3.322 28 K HA -0.011 4.051 4.320 -0.430 0.000 0.291 28 K C -1.202 175.004 176.600 -0.657 0.000 1.131 28 K CA -0.379 55.649 56.287 -0.432 0.000 1.185 28 K CB -1.335 30.960 32.500 -0.343 0.000 1.338 28 K HN 0.353 8.488 8.250 -0.191 0.000 0.380 29 D N 1.394 121.466 120.400 -0.545 0.000 2.607 29 D HA 0.234 4.513 4.640 -0.603 0.000 0.318 29 D C 0.001 176.058 176.300 -0.406 0.000 1.212 29 D CA -0.803 52.885 54.000 -0.520 0.000 0.861 29 D CB -0.011 40.559 40.800 -0.383 0.000 1.064 29 D HN -0.209 7.816 8.370 -0.384 0.114 0.500 30 F N -0.645 119.219 119.950 -0.144 0.000 2.184 30 F HA -0.465 4.019 4.527 -0.071 0.000 0.301 30 F C 1.582 177.300 175.800 -0.137 0.000 1.076 30 F CA 3.093 61.033 58.000 -0.099 0.000 1.295 30 F CB -0.543 38.430 39.000 -0.046 0.000 1.026 30 F HN 0.090 7.473 8.300 -1.529 0.000 0.494 31 N N -0.555 118.116 118.700 -0.049 0.000 2.028 31 N HA -0.408 4.313 4.740 -0.032 0.000 0.194 31 N C 1.663 177.053 175.510 -0.199 0.000 1.050 31 N CA 3.855 56.848 53.050 -0.096 0.000 0.848 31 N CB -0.340 38.077 38.487 -0.118 0.000 1.038 31 N HN -0.086 8.191 8.380 -0.127 0.027 0.423 32 D N -0.712 119.463 120.400 -0.376 0.000 2.149 32 D HA -0.275 4.087 4.640 -0.464 0.000 0.194 32 D C 2.455 178.406 176.300 -0.581 0.000 1.001 32 D CA 3.602 57.205 54.000 -0.663 0.000 0.849 32 D CB -0.544 39.487 40.800 -1.282 0.000 0.939 32 D HN -0.560 7.585 8.370 -0.375 0.000 0.449 33 I N -0.798 119.511 120.570 -0.435 0.000 2.130 33 I HA -0.441 3.627 4.170 -0.170 0.000 0.234 33 I C 2.074 178.193 176.117 0.003 0.000 1.067 33 I CA 3.635 64.820 61.300 -0.192 0.000 1.339 33 I CB -0.062 37.828 38.000 -0.183 0.000 1.073 33 I HN -0.486 7.466 8.210 -0.411 0.012 0.405 34 R N -0.117 120.368 120.500 -0.025 0.000 2.226 34 R HA -0.454 4.005 4.340 -0.103 -0.180 0.246 34 R C 1.655 177.910 176.300 -0.074 0.000 1.161 34 R CA 2.916 58.982 56.100 -0.058 0.000 0.997 34 R CB -0.505 29.777 30.300 -0.030 0.000 0.870 34 R HN 0.169 8.432 8.270 -0.011 0.000 0.465 35 Q N -2.194 117.575 119.800 -0.051 0.000 1.965 35 Q HA -0.248 4.067 4.340 -0.041 0.000 0.200 35 Q C 1.587 177.587 176.000 -0.000 0.000 0.981 35 Q CA 3.125 58.908 55.803 -0.035 0.000 0.834 35 Q CB -0.031 28.676 28.738 -0.052 0.000 0.900 35 Q HN -0.152 7.915 8.270 -0.071 0.160 0.426 36 D N -1.881 118.569 120.400 0.084 0.000 2.735 36 D HA -0.032 4.630 4.640 0.037 0.000 0.267 36 D C 2.198 178.552 176.300 0.089 0.000 1.081 36 D CA 2.420 56.483 54.000 0.103 0.000 0.980 36 D CB 0.535 41.444 40.800 0.182 0.000 1.129 36 D HN -0.698 7.749 8.370 0.129 0.000 0.459 37 F N -2.593 117.349 119.950 -0.013 0.000 2.039 37 F HA -0.333 4.187 4.527 -0.012 0.000 0.296 37 F C 0.438 176.084 175.800 -0.256 0.000 1.119 37 F CA 3.285 61.257 58.000 -0.047 0.000 1.211 37 F CB 0.271 39.297 39.000 0.043 0.000 0.956 37 F HN -0.816 7.907 8.300 0.704 0.000 0.496 38 L N -5.284 115.829 121.223 -0.184 0.000 2.454 38 L HA 0.417 3.932 4.340 -1.374 0.000 0.258 38 L C -1.680 174.754 176.870 -0.727 0.000 1.025 38 L CA -2.555 51.796 54.840 -0.814 0.000 0.901 38 L CB 0.903 42.553 42.059 -0.683 0.000 1.210 38 L HN -0.600 7.521 8.230 -0.003 0.108 0.457 39 P HA 0.010 4.543 4.420 -0.178 -0.220 0.215 39 P C 0.958 178.142 177.300 -0.193 0.000 1.157 39 P CA 1.870 64.807 63.100 -0.272 0.000 0.859 39 P CB 0.604 32.259 31.700 -0.075 0.000 0.786 40 W N -3.154 118.131 121.300 -0.024 0.000 2.355 40 W HA -0.170 4.470 4.660 -0.034 0.000 0.309 40 W C -0.652 175.831 176.519 -0.060 0.000 1.206 40 W CA 0.528 57.846 57.345 -0.046 0.000 1.284 40 W CB -1.147 28.271 29.460 -0.070 0.000 1.145 40 W HN -0.428 7.557 8.180 -0.326 0.000 0.502 41 K N -0.359 119.787 120.400 -0.423 0.000 2.455 41 K HA -0.149 4.167 4.320 -0.006 0.000 0.269 41 K C 0.285 176.824 176.600 -0.102 0.000 0.972 41 K CA 0.485 56.648 56.287 -0.206 0.000 0.938 41 K CB 0.317 32.584 32.500 -0.388 0.000 0.931 41 K HN -0.246 7.102 8.250 -1.502 0.000 0.507 42 S N 0.202 115.888 115.700 -0.023 0.000 2.693 42 S HA 0.043 4.511 4.470 -0.004 0.000 0.276 42 S C 0.967 175.571 174.600 0.008 0.000 1.192 42 S CA 0.018 58.220 58.200 0.003 0.000 0.994 42 S CB 1.480 64.697 63.200 0.029 0.000 1.012 42 S HN 0.101 8.409 8.310 -0.003 0.000 0.550 43 L N 2.887 124.120 121.223 0.016 0.000 1.961 43 L HA -0.118 4.254 4.340 0.053 0.000 0.210 43 L C 1.556 178.405 176.870 -0.035 0.000 1.072 43 L CA 3.844 58.703 54.840 0.031 0.000 0.749 43 L CB -1.312 40.783 42.059 0.060 0.000 0.889 43 L HN 0.607 8.848 8.230 0.018 0.000 0.432 44 T N -0.792 113.744 114.554 -0.029 0.000 2.737 44 T HA -0.206 4.038 4.350 -0.177 0.000 0.265 44 T C 2.126 176.794 174.700 -0.053 0.000 1.038 44 T CA 4.072 66.127 62.100 -0.074 0.000 1.144 44 T CB -0.731 68.134 68.868 -0.006 0.000 0.866 44 T HN -0.063 8.180 8.240 0.006 0.000 0.434 45 S N 2.007 117.727 115.700 0.034 0.000 2.399 45 S HA -0.312 4.401 4.470 0.139 -0.160 0.235 45 S C 2.454 177.174 174.600 0.199 0.000 1.063 45 S CA 4.166 62.446 58.200 0.134 0.000 1.070 45 S CB -0.659 62.632 63.200 0.151 0.000 0.904 45 S HN 0.125 8.456 8.310 0.035 0.000 0.456 46 I N -0.293 120.348 120.570 0.119 0.000 2.315 46 I HA -0.426 4.009 4.170 0.440 0.000 0.248 46 I C 1.676 177.572 176.117 -0.370 0.000 1.117 46 I CA 3.346 64.689 61.300 0.072 0.000 1.404 46 I CB -0.014 38.053 38.000 0.111 0.000 1.071 46 I HN -0.893 7.340 8.210 0.055 0.010 0.419 47 I N -0.269 120.042 120.570 -0.432 0.000 2.142 47 I HA -0.650 3.093 4.170 -0.712 0.000 0.240 47 I C 1.521 177.434 176.117 -0.341 0.000 1.078 47 I CA 3.891 64.825 61.300 -0.609 0.000 1.343 47 I CB -0.438 37.094 38.000 -0.780 0.000 1.046 47 I HN -0.169 7.713 8.210 -0.355 0.116 0.405 48 E N -0.980 119.160 120.200 -0.100 0.000 2.132 48 E HA -0.555 4.049 4.350 0.424 0.000 0.218 48 E C 2.263 178.862 176.600 -0.001 0.000 1.058 48 E CA 3.120 59.589 56.400 0.115 0.000 0.882 48 E CB -0.349 29.406 29.700 0.092 0.000 0.774 48 E HN -0.364 7.942 8.360 -0.089 0.000 0.467 49 Y N -0.913 119.122 120.300 -0.441 0.000 2.069 49 Y HA -0.483 3.774 4.550 -0.487 0.000 0.278 49 Y C 1.594 177.276 175.900 -0.364 0.000 1.175 49 Y CA 3.352 61.072 58.100 -0.633 0.000 1.134 49 Y CB -0.119 37.524 38.460 -1.362 0.000 0.965 49 Y HN -0.832 7.294 8.280 -0.265 -0.006 0.498 50 Y N -1.636 118.388 120.300 -0.460 0.000 2.073 50 Y HA -0.668 3.998 4.550 0.193 0.000 0.270 50 Y C 1.537 177.377 175.900 -0.101 0.000 1.226 50 Y CA 3.863 61.872 58.100 -0.151 0.000 1.117 50 Y CB -0.712 37.631 38.460 -0.195 0.000 0.939 50 Y HN -0.230 7.701 8.280 -0.457 0.075 0.504 51 Y N -3.940 116.360 120.300 0.000 0.000 2.097 51 Y HA -0.481 4.013 4.550 -0.093 0.000 0.282 51 Y C 2.933 178.727 175.900 -0.178 0.000 1.152 51 Y CA 3.878 61.930 58.100 -0.080 0.000 1.136 51 Y CB -0.855 37.594 38.460 -0.018 0.000 0.975 51 Y HN -0.534 7.584 8.280 -0.269 0.000 0.498 52 M N -0.173 119.377 119.600 -0.083 0.000 2.202 52 M HA -0.333 4.068 4.480 -0.132 0.000 0.262 52 M C 1.032 177.180 176.300 -0.253 0.000 1.063 52 M CA 2.635 57.804 55.300 -0.219 0.000 1.097 52 M CB -0.908 31.461 32.600 -0.385 0.000 1.382 52 M HN -0.618 7.567 8.290 -0.070 0.063 0.413 53 W N -2.275 118.734 121.300 -0.486 0.000 2.443 53 W HA -0.214 4.242 4.660 -0.340 0.000 0.296 53 W C 2.012 178.369 176.519 -0.271 0.000 1.202 53 W CA 3.433 60.560 57.345 -0.364 0.000 1.312 53 W CB 0.426 29.734 29.460 -0.254 0.000 1.120 53 W HN 0.073 7.991 8.180 -0.212 0.135 0.536 54 K N -0.446 119.834 120.400 -0.201 0.000 2.217 54 K HA -0.168 3.944 4.320 -0.347 0.000 0.202 54 K C 1.240 177.711 176.600 -0.216 0.000 1.051 54 K CA 2.034 58.157 56.287 -0.273 0.000 0.952 54 K CB -0.481 31.843 32.500 -0.293 0.000 0.736 54 K HN 0.055 8.116 8.250 -0.190 0.076 0.453 55 T N -4.134 110.321 114.554 -0.165 0.000 3.219 55 T HA 0.158 4.446 4.350 -0.102 0.000 0.249 55 T C 0.151 174.761 174.700 -0.150 0.000 1.099 55 T CA -0.968 61.060 62.100 -0.121 0.000 0.988 55 T CB -0.447 68.378 68.868 -0.071 0.000 0.999 55 T HN -0.014 8.014 8.240 -0.154 0.119 0.550 56 T N 0.974 115.390 114.554 -0.231 0.000 2.652 56 T HA -0.032 4.213 4.350 -0.175 0.000 0.319 56 T C 0.347 174.943 174.700 -0.172 0.000 1.029 56 T CA 0.553 62.516 62.100 -0.229 0.000 0.990 56 T CB 1.115 69.765 68.868 -0.365 0.000 1.098 56 T HN -0.780 7.082 8.240 -0.300 0.198 0.520 57 D N -1.587 118.728 120.400 -0.142 0.000 2.907 57 D HA -0.231 4.356 4.640 -0.088 0.000 0.226 57 D C -1.506 174.756 176.300 -0.063 0.000 1.141 57 D CA 1.442 55.380 54.000 -0.104 0.000 0.779 57 D CB -0.337 40.389 40.800 -0.125 0.000 1.095 57 D HN 0.277 8.561 8.370 -0.144 0.000 0.430 58 R N -0.608 119.871 120.500 -0.035 0.000 2.230 58 R HA 0.052 4.397 4.340 0.007 0.000 0.337 58 R C -0.208 176.156 176.300 0.107 0.000 1.063 58 R CA -0.802 55.307 56.100 0.016 0.000 0.935 58 R CB -1.691 28.611 30.300 0.003 0.000 1.121 58 R HN -0.113 8.110 8.270 -0.047 0.018 0.486 59 Y N 3.211 123.487 120.300 -0.041 0.000 2.950 59 Y HA -0.346 4.186 4.550 -0.030 0.000 0.214 59 Y C -0.516 175.367 175.900 -0.029 0.000 1.153 59 Y CA 0.208 58.290 58.100 -0.031 0.000 0.966 59 Y CB -1.108 37.336 38.460 -0.026 0.000 1.195 59 Y HN 0.553 8.864 8.280 0.051 0.000 0.507 60 V N -2.510 117.495 119.914 0.152 0.000 2.649 60 V HA -0.193 3.985 4.120 0.097 0.000 0.248 60 V C 0.184 176.344 176.094 0.110 0.000 1.054 60 V CA 1.081 63.440 62.300 0.099 0.000 1.073 60 V CB 0.722 32.563 31.823 0.029 0.000 0.699 60 V HN 0.140 8.374 8.190 0.069 -0.003 0.463 61 Q N -0.236 119.621 119.800 0.095 0.000 2.212 61 Q HA 0.079 4.459 4.340 0.065 0.000 0.238 61 Q C -1.671 174.420 176.000 0.151 0.000 0.955 61 Q CA -0.590 55.257 55.803 0.072 0.000 0.906 61 Q CB 0.984 29.724 28.738 0.003 0.000 1.215 61 Q HN -0.331 7.973 8.270 0.056 0.000 0.478 62 Q N 0.711 120.580 119.800 0.115 0.000 2.260 62 Q HA 0.027 4.535 4.340 0.279 0.000 0.238 62 Q C 0.097 176.160 176.000 0.104 0.000 0.948 62 Q CA -0.202 55.694 55.803 0.156 0.000 0.895 62 Q CB 1.105 29.897 28.738 0.090 0.000 1.218 62 Q HN 0.242 8.554 8.270 0.071 0.000 0.470 63 K N 1.797 122.281 120.400 0.139 0.000 2.319 63 K HA -0.046 4.274 4.320 0.000 0.000 0.265 63 K C -0.589 176.029 176.600 0.030 0.000 1.000 63 K CA 0.322 56.647 56.287 0.064 0.000 0.943 63 K CB 0.505 33.067 32.500 0.104 0.000 0.950 63 K HN 0.194 8.567 8.250 0.206 0.000 0.485 64 R N 2.200 122.702 120.500 0.005 0.000 2.643 64 R HA 0.120 4.465 4.340 0.010 0.000 0.269 64 R C -1.827 174.470 176.300 -0.004 0.000 1.037 64 R CA -0.854 55.248 56.100 0.002 0.000 0.894 64 R CB 1.447 31.744 30.300 -0.005 0.000 1.238 64 R HN 0.093 8.357 8.270 -0.010 0.000 0.459 65 S N 1.467 117.166 115.700 -0.001 0.000 2.603 65 S HA 0.190 4.658 4.470 -0.003 0.000 0.268 65 S C 0.104 174.700 174.600 -0.007 0.000 1.317 65 S CA -0.357 57.842 58.200 -0.003 0.000 1.012 65 S CB 0.552 63.752 63.200 0.000 0.000 0.926 65 S HN 0.205 8.516 8.310 0.002 0.000 0.539 66 G N 0.682 109.477 108.800 -0.008 0.000 3.217 66 G HA2 0.450 4.404 3.960 -0.010 0.000 0.213 66 G HA3 0.450 4.403 3.960 -0.012 0.000 0.213 66 G C -1.472 173.424 174.900 -0.007 0.000 1.294 66 G CA -0.554 44.541 45.100 -0.010 0.000 0.987 66 G HN 0.296 8.582 8.290 -0.007 0.000 0.584 67 P HA -0.094 4.323 4.420 -0.005 0.000 0.226 67 P C -0.602 176.694 177.300 -0.006 0.000 1.153 67 P CA 0.319 63.415 63.100 -0.006 0.000 0.777 67 P CB 0.387 32.082 31.700 -0.007 0.000 0.794 68 S N -1.730 113.966 115.700 -0.006 0.000 3.549 68 S HA -0.311 4.155 4.470 -0.006 0.000 0.366 68 S C -1.169 173.428 174.600 -0.005 0.000 1.012 68 S CA 0.201 58.398 58.200 -0.005 0.000 1.141 68 S CB -0.360 62.837 63.200 -0.004 0.000 0.910 68 S HN -0.091 8.170 8.310 -0.008 0.045 0.471 69 S N 0.678 116.374 115.700 -0.006 0.000 2.465 69 S HA -0.006 4.461 4.470 -0.004 0.000 0.279 69 S C 0.402 174.999 174.600 -0.005 0.000 1.201 69 S CA 0.546 58.743 58.200 -0.005 0.000 1.053 69 S CB -0.083 63.114 63.200 -0.005 0.000 0.953 69 S HN -0.309 7.990 8.310 -0.007 0.007 0.488 70 G N 0.000 108.797 108.800 -0.004 0.000 5.446 70 G HA2 0.000 nan 3.960 nan 0.000 0.244 70 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 70 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 70 G HN 0.000 8.288 8.290 -0.004 0.000 0.925